4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid

C45H66N2O5S — CID 130344425

About 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid

4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 130344425) has the molecular formula C45H66N2O5S and a molecular weight of 747.10 g/mol. Its IUPAC name is 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 130344425
• Molecular Formula: C45H66N2O5S
• Molecular Weight: 747.10 g/mol
• Exact Mass: 746.47
• IUPAC Name: 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: CC1(C)C(C2=CCC(COc3ccccn3)(C(=O)O)CC2)=CC[C@@]2(C)C1CC[C@@]1(C)C3CC[C@@]4(NCCC5(O)CCS(=O)CC5)CCC[C@@H]4[C@H]3CCC12
• InChI: InChI=1S/C45H66N2O5S/c1-40(2)33(31-12-20-43(21-13-31,39(48)49)30-52-38-9-5-6-26-46-38)14-18-42(4)36(40)16-19-41(3)34-15-22-45(17-7-8-35(45)32(34)10-11-37(41)42)47-27-23-44(50)24-28-53(51)29-25-44/h5-6,9,12,14,26,32,34-37,47,50H,7-8,10-11,13,15-25,27-30H2,1-4H3,(H,48,49)/t32-,34?,35+,36?,37?,41-,42-,43?,44?,45-,53?/m0/s1
• InChIKey: PSINQPQNIAWNPO-XJTIJSQZSA-N
• XLogP: 8.65
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.10
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid (CID 130344425) is 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid is CC1(C)C(C2=CCC(COc3ccccn3)(C(=O)O)CC2)=CC[C@@]2(C)C1CC[C@@]1(C)C3CC[C@@]4(NCCC5(O)CCS(=O)CC5)CCC[C@@H]4[C@H]3CCC12.

What is the InChIKey of 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is PSINQPQNIAWNPO-XJTIJSQZSA-N. The full InChI is InChI=1S/C45H66N2O5S/c1-40(2)33(31-12-20-43(21-13-31,39(48)49)30-52-38-9-5-6-26-46-38)14-18-42(4)36(40)16-19-41(3)34-15-22-45(17-7-8-35(45)32(34)10-11-37(41)42)47-27-23-44(50)24-28-53(51)29-25-44/h5-6,9,12,14,26,32,34-37,47,50H,7-8,10-11,13,15-25,27-30H2,1-4H3,(H,48,49)/t32-,34?,35+,36?,37?,41-,42-,43?,44?,45-,53?/m0/s1.

What are the key properties of 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid?

4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 747.10 g/mol, XLogP of 8.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(4-hydroxy-1-oxothian-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130344425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).